References 689Tesi, M. C., van Rensburg, E. J. J., Orlandini, E., and Whittington, S. G. (1996).
Monte Carlo study of the interacting self-avoiding walk model in three dimensions.
J. Stat. Phys., 82 , 155.
Thirumalai, D., Bruskin, E. J., and Berne, B. J. (1983). An iterative scheme for the
evaluation of discretized path integrals.J. Chem. Phys., 79 , 5063.
Tobias, D. J., Martyna, G. J., and Klein, M. L. (1993). Molecular dynamics simula-
tions of a protein in the canonical ensemble.J. Phys. Chem., 97 , 12959.
Tolman, R. C. (1918). A general theory of energy partition with applications to
quantum theory.Phys. Rev., 11 , 261.
Torrie, G. M. and Valleau, J. P. (1974). Monte-Carlo free-energyestimates using
non-Boltzmann sampling—Application to subcritical Lennard-Jonesfluid. Chem.
Phys. Lett., 28 , 578.
Torrie, G. M. and Valleau, J. P. (1977). Non-physical sampling distributions in
monte-carlo free-energy estimation—umbrella sampling.J. Comput. Phys., 23 , 187.
Toxvaerd, S. (1994). Hamiltonians for discrete dynamics.Phys. Rev. E, 50 , 2274.
Trotter, H. F. (1959). On the produce of semi-groups of operators. Proc. Amer.
Math. Soc., 10 , 545.
Trout, B. L. and Parrinello, M. (1998). The dissociation mechanism of H2O in water
studied by first-principles molecular dynamics.Chem. Phys. Lett., 288 , 343.
Tuckerman, M. E. (2002). Ab initio molecular dynamics: basic concepts, current
trends and novel applications.J. Phys. Condens. Matt., 14 , R1297.
Tuckerman, M. E., Alejandre, J., Lopez-Rendon, R., Jochim, A. L., and Martyna,
G. J. (2006). A Liouville-operator derived measure-preserving integrator for molec-
ular dynamics simulations in the isothermal-isobaric ensemble. J. Phys. A, 39 ,
5629.
Tuckerman, M. E. and Berne, B. J. (1993). Vibrational relaxationin simple fluids—
Comparison of theory and simulation.J. Chem. Phys., 98 , 7301.
Tuckerman, M. E., Liu, Y., Ciccotti, G., and Martyna, G. J. (2001). Non-Hamiltonian
molecular dynamics: Generalizing Hamiltonian phase space principles to non-
Hamiltonian systems.J. Chem. Phys., 115 , 1678.
Tuckerman, M. E., Martyna, G. J., and Berne, B. J. (1992). Reversible multiple time
scale molecular dynamics.J. Chem. Phys., 97 , 1990.
Tuckerman, M. E., Martyna, G. J., Klein, M. L., and Berne, B. J. (1993). Efficient
molecular dynamics and hybrid monte carlo algorithms for path integrals.J. Chem.
Phys., 99 , 2796.
Tuckerman, M. E. and Marx, D. (2001). Heavy-atom skeleton quantization and
proton tunneling in ”intermediate-barrier” hydrogen bonds. Phys. Rev. Lett., 86 ,
4946.
Tuckerman, M. E., Marx, D., Klein, M. L., and Parrinello, M. (1996). Efficient and
general algorithms for path integral Car-Parrinello molecular dynamics. J. Chem.
Phys., 104 , 5579.
Tuckerman, M. E., Marx, D., and Parrinello, M. (2002). The nature and transport
mechanism of hydrated hydroxide ions in aqueous solution.Nature, 417 , 925.
Tuckerman, M. E., Mundy, C. J., Balasubramanian, S., and Klein, M. L.(1997). Mod-
ified nonequilibrium molecular dynamics for fluid flows with energy conservation.J.